Acetophenone, 2-chloro-

Formula: C₈H₇ClO
Molecular weight: 154.594
IUPAC Standard InChI: InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
IUPAC Standard InChIKey: IMACFCSSMIZSPP-UHFFFAOYSA-N
CAS Registry Number: 532-27-4
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Tear Gas; Ethanone, 2-chloro-1-phenyl-; α-Chloroacetophenone; α-Phenacyl chloride; ω-Chloroacetophenone; Chloromethyl phenyl ketone; CAF; CN; Phenacyl chloride; Phenyl chloromethyl ketone; 1-Chloroacetophenone; 2-Chloroacetophenone; Chloroacetophenone; CAP; NCI-C55107; Chemical mace; Chloracetophenone; 2-Chloro-1-phenylethanone; Mace; UN 1697; (2-Chloro-1-oxoethyl)benzene; 1-Phenyl-2-chloro-1-ethanone; Benzoylmethyl chloride; CN (lacrimator); Mace (lacrimator); NSC 41666; a-Chloroacetophenone
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Methyl Silicone	100.	1231.	Huber, Kenndler, et al., 1993	H2; Column length: 5. m; Phase thickness: 2.65 μm
Capillary	Methyl Silicone	120.	1241.	Huber, Kenndler, et al., 1993	H2; Column length: 5. m; Phase thickness: 2.65 μm

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	PEG-20M	160.	2101.	Huber, Kenndler, et al., 1993	Column length: 10. m; Phase thickness: 1.33 μm
Capillary	PEG-20M	180.	2113.	Huber, Kenndler, et al., 1993	Column length: 10. m; Phase thickness: 1.33 μm
Capillary	PEG-20M	130.	2083.4	Huber, Kenndler, et al., 1993	Column length: 10. m; Phase thickness: 1.33 μm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	OV-1	1230.	Kostiainen, 2000	15. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 10. K/min, 280. C @ 10. min
Capillary	DB-1	1230.	Gandhe, Malhotra, et al., 1989	30. m/0.32 mm/0.25 μm, N2, 60. C @ 2. min, 8. K/min; T_end: 200. C
Capillary	DB-1	1230.2	D'Agostino and Provost, 1985	15. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 10. K/min, 300. C @ 5. min
Capillary	DB-5	1283.	D'Agostino and Provost, 1985	15. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 10. K/min; T_end: 300. C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2114.4	D'Agostino and Provost, 1985	15. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 10. K/min, 250. C @ 5. min

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane	1283.	Staples, 2006	Program: not specified
Capillary	Polydimethyl siloxanes	1237.	Zenkevich and Chupalov, 1996	Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.	2114.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

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Huber, Kenndler, et al., 1993
Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 1993, 65, 20, 2903-2906, https://doi.org/10.1021/ac00068a031 . [all data]

Kostiainen, 2000
Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s)., John Wiley Sons Ltd, Chichester, 2000, 963-979. [all data]

Gandhe, Malhotra, et al., 1989
Gandhe, B.R.; Malhotra, R.C.; Gutch, P.K., Gas chromatographic retention indices of tear gases on capillary columns, J. Chromatogr., 1989, 479, 165-169, https://doi.org/10.1016/S0021-9673(01)83328-8 . [all data]

D'Agostino and Provost, 1985
D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 1985, 331, 47-54, https://doi.org/10.1016/0021-9673(85)80005-4 . [all data]

Staples, 2006
Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006, retrieved from http://www.estcal.com/TechPapers/Security/CWA-Libraries.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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